CID 49246

5-butyl-5-vinylbarbituric acid

Structural Information

Molecular Formula

C₁₀H₁₄N₂O₃

SMILES

CCCCC1(C(=O)NC(=O)NC1=O)C=C

InChI

InChI=1S/C10H14N2O3/c1-3-5-6-10(4-2)7(13)11-9(15)12-8(10)14/h4H,2-3,5-6H2,1H3,(H2,11,12,13,14,15)

InChIKey

ZCIJMYRBMAWERK-UHFFFAOYSA-N

Compound name

5-butyl-5-ethenyl-1,3-diazinane-2,4,6-trione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 210.10045 Da
Monoisotopic Mass: 1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	211.107726	145.9
[M+Na]+	233.089668	153.7
[M-H]-	209.093174	143.9
[M+NH4]+	228.134273	162.8
[M+K]+	249.063608	149.7
[M+H-H2O]+	193.097710	140.3
[M+HCOO]-	255.098651	161.5
[M+CH3COO]-	269.114301	181.6
[M+Na-2H]-	231.075116	148.9
[M]+	210.09990142	142.2
[M]-	210.10099858	142.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe